ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5895483

CCN(CC)C(=O)c1cc(ccc1N2CCCC2)NC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5895483

Name [?]:

N,N-diethyl-5-(3-nitrobenzoyl)amino-2-pyrrolidin-1-yl-benzamide

SMILES [?]:

CCN(CC)C(=O)c1cc(ccc1N2CCCC2)NC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H26N4O4/c1-3-24(4-2)22(28)19-15-17(10-11-20(19)25-12-5-6-13-25)23-21(27)16-8-7-9-18(14-16)26(29)30/h7-11,14-15H,3-6,12-13H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,16,17,24,23,25,11,12,15,18,27,9,22,10,26,8,13,20,6,19,3,14,28,21,7,29,30/E:(1,2)(3,4)(5,6)(12,13)(29,30)/CRV:26.5/rA:30nCCNCCCOCCCCCCNCCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s14s17;s10;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.13201
Area:	639.12
Solvation:	-9.846
Coulombic:	-54.73

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	410.466
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.87
LogP (Chemaxon):	3.48

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value